[Wien] disorder structure calculation

[Yehuda Zeiri]

היי
אני יכול מחר אחר הצהריים (אחרי בערך 13) או כל יום אחר השבוע.
יהודה


On Sun, Nov 1, 2015 at 2:28 PM, delamora <delamora at unam.mx> wrote:

> You can enlarge the cell with "supercell" and then you will have more
> atoms of the same kind so you can replace half for the other atom.
>
> The problem is that it will be replaced in an ordered way
>
>
> ------------------------------
> *De:* wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de wasim raja Mondal <
> wasimr.mondal at gmail.com>
> *Enviado:* domingo, 1 de noviembre de 2015 03:51 a. m.
> *Para:* A Mailing list for WIEN2k users
> *Asunto:* [Wien] disorder structure calculation
>
> Dear users and experts,
>
>       I am dealing with structure where two atoms can occupy at  same
> position because of disorder. Atomic position in the unite cell is given
> below:
>
> Se Se     0.00 0.3582 0.241
> Sb1 Sb    0.00 0.1183 0.259
> T11  Tl     0.00 0.1183 0.259
>
> Do you have any suggestion how can I give position in the wien2k structure
> file?
>
>
> Regards
> wasim
>



-- 
Prof. Yehuda Zeiri
Biomedical Engineering
Ben-Gurion University
Beer-Sheva 84105
Israel

Office: 972-8-6479611
Fax:      972-8-6479628
Mobile: 972-54-5961450
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